(3Z)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1-methylindol-2-one

C21H22N2O3 — CID 113217951

IUPAC(3Z)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1-methylindol-2-one
SMILESCOc1cc2c(cc1OC)CN(/C=C1\C(=O)N(C)c3ccccc31)CC2
InChIInChI=1S/C21H22N2O3/c1-22-18-7-5-4-6-16(18)17(21(22)24)13-23-9-8-14-10-19(25-2)20(26-3)11-15(14)12-23/h4-7,10-11,13H,8-9,12H2,1-3H3/b17-13-
InChIKeyFCDYXWFNUFKIPM-LGMDPLHJSA-N
MW350.42 g/mol
LogP3.08
Rot. Bonds3

About (3Z)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1-methylindol-2-one

(3Z)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1-methylindol-2-one (PubChem CID 113217951) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3Z)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1-methylindol-2-one
PubChem CID113217951
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(3Z)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1-methylindol-2-one
SMILESCOc1cc2c(cc1OC)CN(/C=C1\C(=O)N(C)c3ccccc31)CC2
InChIInChI=1S/C21H22N2O3/c1-22-18-7-5-4-6-16(18)17(21(22)24)13-23-9-8-14-10-19(25-2)20(26-3)11-15(14)12-23/h4-7,10-11,13H,8-9,12H2,1-3H3/b17-13-
InChIKeyFCDYXWFNUFKIPM-LGMDPLHJSA-N
XLogP3.08
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1-methylindol-2-one with MolForge

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Related Compounds

(3Z)-1-methyl-3-[(4-methylpiperazin-1-yl)methylidene]indol-2-one
CID 113217895
(3E)-1-methyl-3-[(2,4,5-trimethoxyphenyl)methylidene]indol-2-one
CID 7528411
(3E)-5-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1H-indol-2-one
CID 113196253
(3E)-3-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-1-methylindol-2-one
CID 113217969
3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one
CID 3496594
2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,4-dihydroisoquinolin-1-one
CID 54578263
3-ethylidene-1-methylindol-2-one
CID 85157103
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18776691
7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
CID 15496948
methyl (2E)-2-(1-methyl-2-oxoindol-3-ylidene)acetate
CID 11367934
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 141421893
(3E)-1-methyl-3-propylideneindol-2-one
CID 58101344

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1-methylindol-2-one?
The IUPAC name of (3Z)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1-methylindol-2-one (CID 113217951) is (3Z)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1-methylindol-2-one.
What is the SMILES notation for (3Z)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1-methylindol-2-one?
The canonical SMILES for (3Z)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1-methylindol-2-one is COc1cc2c(cc1OC)CN(/C=C1\C(=O)N(C)c3ccccc31)CC2.
What is the InChIKey of (3Z)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1-methylindol-2-one?
The InChIKey is FCDYXWFNUFKIPM-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-22-18-7-5-4-6-16(18)17(21(22)24)13-23-9-8-14-10-19(25-2)20(26-3)11-15(14)12-23/h4-7,10-11,13H,8-9,12H2,1-3H3/b17-13-.
What are the key properties of (3Z)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1-methylindol-2-one?
(3Z)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1-methylindol-2-one has a molecular weight of 350.42 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1-methylindol-2-one is sourced from PubChem (CID 113217951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).